REMARK Name = BDB025813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.886 0.373 0.306 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -1.222 -0.860 0.919 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.264 -1.872 0.932 0.00 0.00 +0.064 A ATOM 4 C LIG 1 0.989 -1.667 0.353 0.00 0.00 +0.133 A ATOM 5 F LIG 1 1.863 -2.685 0.391 0.00 0.00 -0.205 F ATOM 6 C LIG 1 1.345 -0.457 -0.259 0.00 0.00 +0.022 A ATOM 7 C LIG 1 0.377 0.564 -0.269 0.00 0.00 +0.036 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -2.496 -0.985 1.496 0.00 0.00 -0.326 N ATOM 9 C LIG 1 -3.404 -1.989 0.898 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -3.358 -3.386 1.589 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -4.471 -4.250 0.974 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -3.487 -3.291 3.069 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 -3.353 -4.591 3.731 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -2.470 -2.358 3.606 0.00 0.00 +0.103 C ATOM 15 C LIG 1 -2.535 -0.955 2.972 0.00 0.00 +0.120 C ENDBRANCH 2 8 BRANCH 6 16 ATOM 16 C LIG 1 2.668 -0.256 -0.869 0.00 0.00 +0.021 A ATOM 17 C LIG 1 3.849 -0.693 -0.305 0.00 0.00 +0.124 A ATOM 18 N LIG 1 5.077 -0.515 -0.844 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 5.160 0.132 -2.018 0.00 0.00 +0.218 A ATOM 20 N LIG 1 4.071 0.592 -2.653 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 2.866 0.391 -2.072 0.00 0.00 +0.124 A BRANCH 19 22 ATOM 22 N LIG 1 6.412 0.301 -2.612 0.00 0.00 -0.295 N ATOM 23 C LIG 1 6.475 1.429 -3.553 0.00 0.00 +0.136 C ATOM 24 C LIG 1 7.859 1.483 -4.218 0.00 0.00 +0.179 C ATOM 25 O LIG 1 8.914 1.533 -3.245 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 8.867 0.362 -2.414 0.00 0.00 +0.179 C ATOM 27 C LIG 1 7.532 0.255 -1.661 0.00 0.00 +0.136 C ENDBRANCH 19 22 ENDBRANCH 6 16 BRANCH 1 29 ATOM 28 C LIG 1 -1.848 2.663 -0.096 0.00 0.00 +0.257 C ATOM 29 N LIG 1 -1.911 1.346 0.311 0.00 0.00 -0.279 N ATOM 30 H LIG 1 -2.758 0.990 0.754 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 -0.827 3.221 -0.483 0.00 0.00 -0.269 OA BRANCH 28 35 ATOM 32 C LIG 1 -5.621 6.195 0.888 0.00 0.00 +0.073 C ATOM 33 C LIG 1 -4.849 4.995 0.462 0.00 0.00 +0.077 A ATOM 34 S LIG 1 -3.153 4.936 0.697 0.00 0.00 -0.067 S ATOM 35 C LIG 1 -3.113 3.365 0.010 0.00 0.00 +0.106 A ATOM 36 C LIG 1 -4.383 2.992 -0.406 0.00 0.00 +0.163 A ATOM 37 N LIG 1 -5.377 3.935 -0.108 0.00 0.00 -0.240 NA BRANCH 36 38 ATOM 38 C LIG 1 -4.730 1.723 -1.125 0.00 0.00 +0.435 C ATOM 39 F LIG 1 -3.859 1.458 -2.134 0.00 0.00 -0.164 F ATOM 40 F LIG 1 -5.971 1.735 -1.675 0.00 0.00 -0.164 F ATOM 41 F LIG 1 -4.684 0.657 -0.283 0.00 0.00 -0.164 F ENDBRANCH 36 38 ENDBRANCH 28 35 ENDBRANCH 1 29 TORSDOF 6